ITCMDBv1
IngredientID 31467

Quinovicacid 3beta-o-beta-d-quinovopyranoside

C44H72O18

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31467
Core Entity Id
38164
Source Entity Count
1
Preferred Name
Quinovicacid 3beta-o-beta-d-quinovopyranoside
Name En
Pubchem Id
16203645
Smiles Canonical
CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CCC6C5(C(CC(C6)O)OC7C(C(C(C(O7)C)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)O)C)OC1
Molecular Formula
C44H72O18
Molecular Weight
889.0420
Inchikey
KWCRIRHVZGFNHK-GMVTXMJESA-N
Inchi
InChI=1S/C44H72O18/c1-18-8-11-43(56-16-18)20(3)44(54)29(62-43)14-25-23-7-6-21-12-22(46)13-28(42(21,5)24(23)9-10-41(25,44)4)59-40-37(61-39-35(53)33(51)32(50)27(15-45)58-39)36(30(48)19(2)57-40)60-38-34(52)31(49)26(47)17-55-38/h18-40,45-54H,6-17H2,1-5H3/t18-,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29-,30+,31-,32+,33-,34+,35+,36-,37+,38-,39-,40-,41-,42-,43+,44+/m0/s1
Isomeric Smiles
C[C@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)O)C)OC1
Cas Id
Ob Score
Mol Logp
-0.9812
Num H Donors
10
Num H Acceptors
18
Num Rotatable Bonds
7
Drug Likeness
0.1470
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Quinovicacid 3beta-o-beta-d-quinovopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quinovicacid 3beta-o-beta-d-quinovopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1beta,3beta,5beta,25S)-3,17-dihydroxyspirostan-1-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-6-deoxy-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1beta,3beta,5beta,25S)-3,17-dihydroxyspirostan-1-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-6-deoxy-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(25S)-3beta,17alpha-dihydroxy-5beta-spiorstan-1beta-yl O-beta-D-glucopyranosyl-(1->2)-O-[beta-D-xylopyranosyl-(1->3)]-beta-D-quinovopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(25S)-3beta,17alpha-dihydroxy-5beta-spiorstan-1beta-yl O-beta-D-glucopyranosyl-(1->2)-O-[beta-D-xylopyranosyl-(1->3)]-beta-D-quinovopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2S,4S,5'S,6R,7S,8S,9S,12S,13S,14R,16R,18R)-8,16-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-5-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2S,4S,5'S,6R,7S,8S,9S,12S,13S,14R,16R,18R)-8,16-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-5-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65657
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65657
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27134134
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134134
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1beta,3beta,5beta,25S)-3,17-dihydroxyspirostan-1-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-6-deoxy-beta-D-glucopyranoside(25S)-3beta,17alpha-dihydroxy-5beta-spiorstan-1beta-yl O-beta-D-glucopyranosyl-(1->2)-O-[beta-D-xylopyranosyl-(1->3)]-beta-D-quinovopyranoside(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2S,4S,5'S,6R,7S,8S,9S,12S,13S,14R,16R,18R)-8,16-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-5-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triolCHEBI:65657Q27134134

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN041771
Npass
NPC204523
Tcmid
18424
Pub Chem
16203645

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C44H72O18/c1-18-8-11-43(56-16-18)20(3)44(54)29(62-43)14-25-23-7-6-21-12-22(46)13-28(42(21,5)24(23)9-10-41(25,44)4)59-40-37(61-39-35(53)33(51)32(50)27(15-45)58-39)36(30(48)19(2)57-40)60-38-34(52)31(49)26(47)17-55-38/h18-40,45-54H,6-17H2,1-5H3/t18-,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29-,30+,31-,32+,33-,34+,35+,36-,37+,38-,39-,40-,41-,42-,43+,44+/m0/s1
Mol Wt
889.0420000000005
Mol Log P
-0.9811999999999916
In Ch Ikey
KWCRIRHVZGFNHK-GMVTXMJESA-N
Num Hdonors
10
Drug Likeness
0.147
Num Hacceptors
18
Isomeric Smiles
C[C@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)O)C)OC1
Canonical Smiles
CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CCC6C5(C(CC(C6)O)OC7C(C(C(C(O7)C)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)O)C)OC1
Herb Alias Names
(25S)-3beta,17alpha-dihydroxy-5beta-spiorstan-1beta-yl O-beta-D-glucopyranosyl-(1->2)-O-[beta-D-xylopyranosyl-(1->3)]-beta-D-quinovopyranoside(1beta,3beta,5beta,25S)-3,17-dihydroxyspirostan-1-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-6-deoxy-beta-D-glucopyranosideCHEBI:65657Q27134134(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2S,4S,5'S,6R,7S,8S,9S,12S,13S,14R,16R,18R)-8,16-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-5-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Formula
C44H72O18
Num Rotatable Bonds
7